Merge remote-tracking branch 'origin/master' into resppol-v1.1

openforcefield · Oct 15, 2021 · 5348a2c · 5348a2c
2 parents 8434142 + c6da98b
commit 5348a2c
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diff --git a/devtools/conda-envs/error-cycle.yaml b/devtools/conda-envs/error-cycle.yaml
@@ -9,7 +9,7 @@ dependencies:
   - python =3.7
   - pip
   - qcportal
-  - openff-qcsubmit =0.2.3
+  - openff-qcsubmit =0.2.4
   - openff-forcefields >=2.0.0rc.2
   - PyGithub
   - pandas

diff --git a/devtools/conda-envs/queued-submit.yaml b/devtools/conda-envs/queued-submit.yaml
@@ -9,7 +9,7 @@ dependencies:
   - python =3.7
   - pip
   - qcportal
-  - openff-qcsubmit =0.2.3
+  - openff-qcsubmit =0.2.4
   - openff-forcefields >=2.0.0rc.2
   - PyGithub
   - pandas

diff --git a/devtools/conda-envs/validation.yaml b/devtools/conda-envs/validation.yaml
@@ -7,7 +7,7 @@ channels:
 dependencies:
   - python =3.7
   - pip
-  - openff-qcsubmit =0.2.3
+  - openff-qcsubmit =0.2.4
   - openff-forcefields >=2.0.0
   - PyGithub
   - pandas

diff --git a/submissions/2020-09-16-OpenFF-Protein-Fragments-TorsionDrives/README.md b/submissions/2020-09-16-OpenFF-Protein-Fragments-TorsionDrives/README.md
@@ -1,5 +1,8 @@
 # OpenFF Protein Fragments TorsionDrives
 
+### Note: This dataset contains mis-labeled chiral centers (It should consist entirely of L- amino acids, but some graphs indicate D- chirality).
+
+
 ### Description
 
 This is a protein fragment dataset consisting of torsion drives on various protein fragments prepared by David Cerutti.